methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate

C14H18F3NO3 — CID 104585934

IUPACmethyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H18F3NO3/c1-20-13(19)9-5-12(21-8-9)7-18-11-4-2-3-10(6-11)14(15,16)17/h5,8,10-11,18H,2-4,6-7H2,1H3
InChIKeyVKZRIGFYIHOXCL-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.28
Rot. Bonds4

About methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate

methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate (PubChem CID 104585934) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate
PubChem CID104585934
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namemethyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H18F3NO3/c1-20-13(19)9-5-12(21-8-9)7-18-11-4-2-3-10(6-11)14(15,16)17/h5,8,10-11,18H,2-4,6-7H2,1H3
InChIKeyVKZRIGFYIHOXCL-UHFFFAOYSA-N
XLogP3.28
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate (CID 104585934) is methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CNC2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate?
The InChIKey is VKZRIGFYIHOXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-20-13(19)9-5-12(21-8-9)7-18-11-4-2-3-10(6-11)14(15,16)17/h5,8,10-11,18H,2-4,6-7H2,1H3.
What are the key properties of methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate?
methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 104585934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).